1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane

• ChemBase编号: 98848
• 分子式: C13BrF27
• 平均质量: 748.9999864
• 单一同位素质量: 747.87522394
• SMILES: FC(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C13BrF27/c14-12(37,38)10(33,34)8(29,30)6(25,26)4(21,22)2(17,18)1(15,16)3(19,20)5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)41
• InChIKey: CLJOENNTPJUNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane
• IUPAC传统名: 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane
• 别名: 1-Bromoperfluorotridecane; Perfluorotridecyl bromide 98%

登记号

• MDL号: MFCD00153267
• PubChem SID: 162085200
• PubChem CID: 2776384

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 10.145846
• LogD (pH = 7.4): 10.145846
• Log P: 10.145846
• 摩尔折射率: 71.8605 cm^3
• 极化性: 28.95075 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 96-98°C

安全信息

• 保存注意事项: Irritant